N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide

C17H28N2OS — CID 66347747

IUPACN-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
SMILESCCC(C)NC(=O)CSc1cccc(CNCC(C)C)c1
InChIInChI=1S/C17H28N2OS/c1-5-14(4)19-17(20)12-21-16-8-6-7-15(9-16)11-18-10-13(2)3/h6-9,13-14,18H,5,10-12H2,1-4H3,(H,19,20)
InChIKeyKVLUJKCBGLJGIK-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.44
Rot. Bonds9

About N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide

N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide (PubChem CID 66347747) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
PubChem CID66347747
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC NameN-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
SMILESCCC(C)NC(=O)CSc1cccc(CNCC(C)C)c1
InChIInChI=1S/C17H28N2OS/c1-5-14(4)19-17(20)12-21-16-8-6-7-15(9-16)11-18-10-13(2)3/h6-9,13-14,18H,5,10-12H2,1-4H3,(H,19,20)
InChIKeyKVLUJKCBGLJGIK-UHFFFAOYSA-N
XLogP3.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-pentan-2-yl-2-[3-(propylaminomethyl)phenyl]sulfanylacetamide
CID 66347676
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N-(1-methoxypropan-2-yl)acetamide
CID 66347465
2-[3-(ethylaminomethyl)phenyl]sulfanyl-N-(3-methylbutan-2-yl)acetamide
CID 66347840
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349105
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
2-[3-(aminomethyl)phenyl]sulfanyl-N-pentan-2-ylacetamide
CID 66353279
2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106458210
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757
2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 114497063
ethyl 2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylpropanoate
CID 66347161
2-methyl-N-[[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 66348139
2-methyl-N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 115943535

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide?
The IUPAC name of N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide (CID 66347747) is N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide.
What is the SMILES notation for N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide?
The canonical SMILES for N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide is CCC(C)NC(=O)CSc1cccc(CNCC(C)C)c1.
What is the InChIKey of N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide?
The InChIKey is KVLUJKCBGLJGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-5-14(4)19-17(20)12-21-16-8-6-7-15(9-16)11-18-10-13(2)3/h6-9,13-14,18H,5,10-12H2,1-4H3,(H,19,20).
What are the key properties of N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide?
N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide has a molecular weight of 308.49 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide is sourced from PubChem (CID 66347747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).